trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C24H32N4O4 — CID 70276605

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC
InChIInChI=1S/C24H32N4O4/c1-31-20-8-7-17(15-21(20)32-2)27-11-13-28(14-12-27)23(30)19-6-4-3-5-18(19)22(29)26-24(16-25)9-10-24/h7-8,15,18-19H,3-6,9-14H2,1-2H3,(H,26,29)/t18-,19-/m1/s1
InChIKeyJZBYJYKJCCEKMS-RTBURBONSA-N
MW440.54 g/mol
LogP2.33
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70276605) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70276605
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC
InChIInChI=1S/C24H32N4O4/c1-31-20-8-7-17(15-21(20)32-2)27-11-13-28(14-12-27)23(30)19-6-4-3-5-18(19)22(29)26-24(16-25)9-10-24/h7-8,15,18-19H,3-6,9-14H2,1-2H3,(H,26,29)/t18-,19-/m1/s1
InChIKeyJZBYJYKJCCEKMS-RTBURBONSA-N
XLogP2.33
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25129399
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexane-1-carboxamide
CID 25142440
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70693117
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70274227
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-(7-cyano-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxamide
CID 25165624
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70280758
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-1,3-dihydroisoindole-1-carboxamide
CID 25166011
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(2-methoxyphenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 123993478
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 70276605) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is JZBYJYKJCCEKMS-RTBURBONSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-31-20-8-7-17(15-21(20)32-2)27-11-13-28(14-12-27)23(30)19-6-4-3-5-18(19)22(29)26-24(16-25)9-10-24/h7-8,15,18-19H,3-6,9-14H2,1-2H3,(H,26,29)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70276605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).